2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid

C27H25F3N2O3S — CID 11477809

IUPAC2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SC(C)c2ccc3nn(-c4ccc(C(F)(F)F)cc4)cc3c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25F3N2O3S/c1-16-13-22(10-12-24(16)35-26(3,4)25(33)34)36-17(2)18-5-11-23-19(14-18)15-32(31-23)21-8-6-20(7-9-21)27(28,29)30/h5-15,17H,1-4H3,(H,33,34)
InChIKeyRUVFIFOJBHHCFG-UHFFFAOYSA-N
MW514.57 g/mol
LogP7.45
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid (PubChem CID 11477809) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
PubChem CID11477809
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SC(C)c2ccc3nn(-c4ccc(C(F)(F)F)cc4)cc3c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25F3N2O3S/c1-16-13-22(10-12-24(16)35-26(3,4)25(33)34)36-17(2)18-5-11-23-19(14-18)15-32(31-23)21-8-6-20(7-9-21)27(28,29)30/h5-15,17H,1-4H3,(H,33,34)
InChIKeyRUVFIFOJBHHCFG-UHFFFAOYSA-N
XLogP7.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid (CID 11477809) is 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid is Cc1cc(SC(C)c2ccc3nn(-c4ccc(C(F)(F)F)cc4)cc3c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid?
The InChIKey is RUVFIFOJBHHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-16-13-22(10-12-24(16)35-26(3,4)25(33)34)36-17(2)18-5-11-23-19(14-18)15-32(31-23)21-8-6-20(7-9-21)27(28,29)30/h5-15,17H,1-4H3,(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid has a molecular weight of 514.57 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 11477809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).